N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide

• ChemBase编号: 599160
• 分子式: C22H28ClN5O4
• 平均质量: 461.94182
• 单一同位素质量: 461.18298208
• SMILES: n12c(nnc1CCN(C(=O)C(Oc1c(cc(cc1)Cl)C)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C22H28ClN5O4/c1-14-11-17(23)3-4-18(14)32-15(2)22(30)27-7-5-19-25-26-20(28(19)9-8-27)12-24-21(29)16-6-10-31-13-16/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,24,29)
• InChIKey: NVWNWVMOATYALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• IUPAC传统名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• 别名: N-({7-[2-(4-chloro-2-methylphenoxy)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.970829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77814955
• LogD (pH = 7.4): 0.7782038
• Log P: 0.7782055
• 摩尔折射率: 120.5389 cm^3
• 极化性: 45.852066 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.84
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6